ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate

C16H17NO3 — CID 16655148

IUPACethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate
SMILESCCOC(=O)COC1=C(C#N)CCCc2ccccc21
InChIInChI=1S/C16H17NO3/c1-2-19-15(18)11-20-16-13(10-17)8-5-7-12-6-3-4-9-14(12)16/h3-4,6,9H,2,5,7-8,11H2,1H3
InChIKeyWEDSCFQSSITPJZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.84
Rot. Bonds4

About ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate

ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate (PubChem CID 16655148) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate
PubChem CID16655148
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate
SMILESCCOC(=O)COC1=C(C#N)CCCc2ccccc21
InChIInChI=1S/C16H17NO3/c1-2-19-15(18)11-20-16-13(10-17)8-5-7-12-6-3-4-9-14(12)16/h3-4,6,9H,2,5,7-8,11H2,1H3
InChIKeyWEDSCFQSSITPJZ-UHFFFAOYSA-N
XLogP2.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile
CID 139221321
ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate
CID 25032997
ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate
CID 130194329
ethyl 2-[(3-cyano-2-pyridinyl)oxy]acetate
CID 134128969
ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate
CID 158468620
ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate
CID 19874452
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
ethyl 2-[[10-(2-ethoxy-2-oxoethoxy)imino-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylidene]amino]oxyacetate
CID 88630522
ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate
CID 6459233
ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate
CID 69222609
ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate
CID 61385445

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate (CID 16655148) is ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate is CCOC(=O)COC1=C(C#N)CCCc2ccccc21.
What is the InChIKey of ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate?
The InChIKey is WEDSCFQSSITPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-19-15(18)11-20-16-13(10-17)8-5-7-12-6-3-4-9-14(12)16/h3-4,6,9H,2,5,7-8,11H2,1H3.
What are the key properties of ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate?
ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate has a molecular weight of 271.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate is sourced from PubChem (CID 16655148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).